Insights into vibrational and electronic properties of (6,6)-phenyl-C61-butyric acid methyl ester (PCBM) chemical bonding with (CuO)n clusters: a DFT study

IF 1.2 Q3 PHYSICS, MULTIDISCIPLINARY
Carlos Eduardo Martínez-Núñez, Y Delgado-Beleño, M Cortez-Valadez, O Rocha-Rocha, Ramón A B Alvarez, M Flores-Acosta
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引用次数: 0

Abstract

Density functional theory (DFT) was used to study the electronic and vibrational properties of the chemical bond between the [6,6]-phenyl-C61-Butyric acid methyl ester (PCBM) and (CuO)n clusters. After chemical adsorption, the HOMO orbitals of PCBM primarily shifted towards (CuO)n, leading to a noticeable reduction in the band gap. Similarly, the bond established is responsible for the spatial redistribution of boundary orbitals, mainly towards the clusters. In addition, the orbital analysis revealed that the primary contributions to the chemical bond originated from the Cu atoms. The PCBM Raman intensity shows a meaningful enhancement consequence of the chemical bond established with the clusters. In addition, new normal modes of PCBM are observed in the Raman activity spectrum after the chemical adsorption.
(6,6)-苯基- c61 -丁酸甲酯(PCBM)与(CuO)n簇化学键合的振动和电子性质:DFT研究
采用密度泛函理论(DFT)研究了[6,6]-苯基- c61 -丁酸甲酯(PCBM)与(CuO)n簇之间化学键的电子和振动性质。化学吸附后,PCBM的HOMO轨道主要向(CuO)n方向移动,导致带隙明显减小。同样,建立的键负责边界轨道的空间重新分布,主要是朝向团簇。此外,轨道分析表明,Cu原子对化学键的主要贡献来源于Cu原子。PCBM的拉曼强度显示出与团簇建立化学键有显著增强的结果。此外,化学吸附后,在拉曼光谱中观察到新的正态模式。
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来源期刊
Papers in Physics
Papers in Physics PHYSICS, MULTIDISCIPLINARY-
CiteScore
1.90
自引率
0.00%
发文量
13
期刊介绍: Papers in Physics publishes original research in all areas of physics and its interface with other subjects. The scope includes, but is not limited to, physics of particles and fields, condensed matter, relativity and gravitation, nuclear physics, physics of fluids, biophysics, econophysics, chemical physics, statistical mechanics, soft condensed matter, materials science, mathematical physics and general physics. Contributions in the areas of foundations of physics, history of physics and physics education are not considered for publication. Articles published in Papers in Physics contain substantial new results and ideas that advance the state of physics in a non-trivial way. Articles are strictly reviewed by specialists prior to publication. Papers in Physics highlights outstanding articles published in the journal through the Editors'' choice section. Papers in Physics offers two distinct editorial treatments to articles from which authors can choose. In Traditional Review, manuscripts are submitted to anonymous reviewers seeking constructive criticism and editors make a decision on whether publication is appropriate. In Open Review, manuscripts are sent to reviewers. If the paper is considered original and technically sound, the article, the reviewer''s comments and the author''s reply are published alongside the names of all involved. This way, Papers in Physics promotes the open discussion of controversies among specialists that are of help to the reader and to the transparency of the editorial process. Moreover, our reviewers receive their due recognition by publishing a recorded citable report. Papers in Physics publishes Commentaries from the reviewer(s) if major disagreements remain after exchange with the authors or if a different insight proposed is considered valuable for the readers.
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